SCF Keywords
| Keyword | Effect |
|---|---|
Algorithm rhf|uhf|rohf | Choose the SCF method |
Guess core|huckel|sad|read | Initial MO guess |
MaxCycle N | Maximum SCF iterations (default 100) |
Conver N | Convergence threshold = 10⁻ᴺ (default 8) |
Diis N | DIIS subspace size (default 6) |
NoDiis | Disable DIIS |
Shift N | Static level shift (Hartree) |
VShift | Dynamic virtual orbital level shift |
Damp f / Damp true | Density damping (factor or on) |
NoDamp | Turn damping off |
Fermi temperature | Fermi broadening |
Direct | Recompute ERIs every SCF cycle |
Save | Write checkpoint after SCF |
Restart | Read initial guess from checkpoint |
Tight | Tighter convergence preset |
SD | Steepest Descent SCF |
SSD | Scaled Steepest Descent SCF |
MaxRot N | Max QC-SCF macroiterations (default 512) |
MaxNr N | NR gradient threshold = 10⁻ᴺ (default 2) |
FullLinear | Full 1D line search in QC-SCF |
OldQC | Old QC polynomial-only line search |
See SCF Section for detailed descriptions and examples.